2-azaniumyl-4-(1H-benzimidazol-2-yl)butanoate dihydrate

Systemtic Name: 2-azaniumyl-4-(1H-benzimidazol-2-yl)butanoate dihydrate Openeye Name: 2-azaniumyl-4-(1H-benzimidazol-2-yl)butanoate dihydrate CAS Name: 2-ammonio-4-(1H-benzimidazol-2-yl)butanoate dihydrate IUPAC Name: 2-azaniumyl-4-(1H-benzimidazol-2-yl)butanoate dihydrate Traditional Name: 2-ammonio-4-(1H-benzimidazol-2-yl)butyrate dihydrate Formula: C11H17N3O4 MolecularWeight: 255.27038

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)CCC(C(=O)[O-])[NH3+].O.O

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)CCC(C(=O)[O-])[NH3+].O.O

InChI

InChI=1S/C11H13N3O2.2H2O/c12-7(11(15)16)5-6-10-13-8-3-1-2-4-9(8)14-10;;/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16);2*1H2